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NAMD
http://www.ks.uiuc.edu/Research/namd/
NAMD (Not (just) Another Molecular Dynamics program) is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. Based on Charm++ parallel objects, NAMD scales to hundreds of cores for typical simulations and beyond 200,000 cores for the largest simulations.
Available Versions and Combinations
| Version | Compiler | MPI | FFT Library | Path |
|---|---|---|---|---|
| 2.9 | GCC 4.7.0 | intelmpi 4.0.3.008 | ACML 5.2.0 fma4 | /cluster/Apps/NAMD/gcc_4.7.0/impi_4.0.3.008/ |
| OpenMPI 1.6.1 | /cluster/Apps/NAMD/gcc_4.7.0/openmpi_1.6.1/ |
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| Intel Composer 2011 SP1 10.319 | intelmpi 4.0.3.008 | FFTW_3.3.3 | /cluster/Apps/NAMD/intel-studio-2011-sp1-10/impi_4.0.3.008/ |